Spektraris NMR
(1S , 4S , 5S , 6R, 7R, 8R, 9R, 10S )-1,8-Diacetoxy-9-benzoyloxy-4-hydroxy-6-nicotinoyloxydihydro-β-agarofuran
Common Name: (1S , 4S , 5S , 6R, 7R, 8R, 9R, 10S )-1,8-Diacetoxy-9-benzoyloxy-4-hydroxy-6-nicotinoyloxydihydro-β-agarofuran
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H37NO10/c1-18(34)39-22-14-15-30(5,38)32-25(41-28(37)21-13-10-16-33-17-21)23(29(3,4)43-32)24(40-19(2)35)26(31(22,32)6)42-27(36)20-11-8-7-9-12-20/h7-13,16-17,22-26,38H,14-15H2,1-6H3/t22-,23+,24+,25+,26-,30-,31-,32-/m0/s1
InChIKey: InChIKey=GTTSSNILRZPHSK-JNBMYOAHSA-N
Formula: C32H37N1O10
Molecular Weight: 595.638149
Exact Mass: 595.241746
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Torres-Romero, D., Muñoz-Martínez, F., Jiménez, I.A., Castanys, S., Gamarro, F., Bazzocchi, I.L. Org Biomol Chem (2009) 7, 5166-72
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Agarofurans; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH) | 76 |
| 2 (CH2) | 22.9 |
| 3 (CH2) | 38.3 |
| 4 (C) | 72.1 |
| 5 (C) | 91.8 |
| 6 (CH) | 77.6 |
| 7 (CH) | 52.9 |
| 8 (CH) | 70.5 |
| 9 (CH) | 75.4 |
| 10 (C) | 50.7 |
| 11 (C) | 83.5 |
| 12 (CH3) | 29.9 |
| 13 (CH3) | 25.1 |
| 14 (CH3) | 19.1 |
| 15 (CH3) | 23.8 |
| 1a (C) | 169.6 |
| 1b (CH3) | 20.5 |
| 6a (C) | 162.9 |
| 6b (C) | 133.6 |
| 6c (CH) | 148.3 |
| 6d (CH) | 150.2 |
| 6e (CH) | 123 |
| 6f (CH) | 138.1 |
| 8a (C) | 169.1 |
| 8b (CH3) | 20.9 |
| 9a (C) | 164.6 |
| 9b (C) | 128.4 |
| 9c (CH) | 129.8 |
| 9d (CH) | 128.3 |
| 9e (CH) | 139.4 |
| 9f (CH) | 128.3 |
| 9g (CH) | 129.8 |
